(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea

C17H29N3O2S — CID 24898717

IUPAC(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
SMILESCc1s/c(=N\C(=O)N[C@H](C)C(C)(C)C)n(CC2CCCO2)c1C
InChIInChI=1S/C17H29N3O2S/c1-11-12(2)23-16(20(11)10-14-8-7-9-22-14)19-15(21)18-13(3)17(4,5)6/h13-14H,7-10H2,1-6H3,(H,18,21)/b19-16-/t13-,14?/m1/s1
InChIKeyBCORNEDXCDVDLG-XYPZHPPTSA-N
MW339.51 g/mol
LogP3.39
Rot. Bonds3

About (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea

(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 24898717) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
PubChem CID24898717
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
SMILESCc1s/c(=N\C(=O)N[C@H](C)C(C)(C)C)n(CC2CCCO2)c1C
InChIInChI=1S/C17H29N3O2S/c1-11-12(2)23-16(20(11)10-14-8-7-9-22-14)19-15(21)18-13(3)17(4,5)6/h13-14H,7-10H2,1-6H3,(H,18,21)/b19-16-/t13-,14?/m1/s1
InChIKeyBCORNEDXCDVDLG-XYPZHPPTSA-N
XLogP3.39
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
CID 68621859
1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 66698268
N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-ethoxypyridine-3-carboxamide
CID 24899183
1-(2,2-dimethylpropyl)-3-[5-methyl-3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
CID 68621603
(3Z)-1-(2-methylbutan-2-yl)-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
CID 24898277
5,6-dichloro-N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]quinoline-8-carboxamide
CID 68623217
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322299
tert-butyl N-[(1S)-1-[(3R)-1-[[(2S)-oxan-2-yl]methyl]piperidin-3-yl]ethyl]carbamate
CID 97224551
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47216645
3,3-dimethyl-N-[2-(oxolan-2-yl)ethyl]butan-2-amine
CID 115708972
1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine
CID 91555147
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912767

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The IUPAC name of (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea (CID 24898717) is (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea is Cc1s/c(=N\C(=O)N[C@H](C)C(C)(C)C)n(CC2CCCO2)c1C.
What is the InChIKey of (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is BCORNEDXCDVDLG-XYPZHPPTSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-11-12(2)23-16(20(11)10-14-8-7-9-22-14)19-15(21)18-13(3)17(4,5)6/h13-14H,7-10H2,1-6H3,(H,18,21)/b19-16-/t13-,14?/m1/s1.
What are the key properties of (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
(3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 339.51 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(2R)-3,3-dimethylbutan-2-yl]-3-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 24898717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).